1,2-Ethandiylbis(oxy-2,1-ethandiyl)-dimethansulfonat

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

9-10 February 2022

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2022

Report date:

2022

Materials and methods

Test guideline

Test guideline 1

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient - Shake Flask Method)

Version / remarks:

Commission Regulation (EC) No 440/2008 of 30 May 2008 laying down test methods pursuant
to Regulation (EC) No 1907/2006 of the European Parliament and of the Council on the
Registration, Evaluation, Authorisation and Restriction of Chemicals (REACH)

Deviations:

no

Test guideline 2

Qualifier:

according to guideline

Guideline:

OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)

Version / remarks:

July 1995

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Type of method:

flask method

Partition coefficient type:

octanol-water

Test material

Test material information

Constituent 1

Reference substance name:

2-[2-(2-hydroxyethoxy)ethoxy]ethanol,methanesulfonic acid

Cas Number:

80322-82-3

Molecular formula:

C8H18O8S2

IUPAC Name:

2-[2-(2-hydroxyethoxy)ethoxy]ethanol,methanesulfonic acid

impurity 1

Reference substance name:

Water

EC Number:

231-791-2

EC Name:

Water

Cas Number:

7732-18-5

Molecular formula:

H2O

IUPAC Name:

Oxidane

impurity 2

Reference substance name:

1,2-Ethandiylbis(oxy-2,1-ethandiyl)-monomethanesulfonat

IUPAC Name:

1,2-Ethandiylbis(oxy-2,1-ethandiyl)-monomethanesulfonat

Test material form:

liquid

Details on test material:

Appearance: Dark yellow liquid
Batch No.: 01110008
Storage: -5 – 40 °C, container tightly closed, protected from light

Specific details on test material used for the study:

Batch No.: 01110008
Storage: 2-8 °C, protected from light

Study design

Analytical method:

high-performance liquid chromatography

Results and discussion

Partition coefficient

Key result

Type:

log Pow

Partition coefficient:

-1.15

Temp.:

22 °C

pH:

>= 3.4 - <= 3.5

Remarks on result:

other: median value for all three volume ratios and six replicates

Details on results:

The data obtained for the log POW determination of Triethylene glycol dimethanesulfonate according to the OECD guideline 107 is summarised in the section 'Any other information on results incl. tables' below.
The determined log POW values were in the range of -1.17 to -1.14 for all three volume ratios and all replicates. The recovery rates of the mass balance calculations for each replicate ranged from 97 to 102%.
The determined log POW value of Triethylene glycol dimethanesulfonate (CAS no. 80322-82-3) is -1.15 with a standard deviation of ± 0.01.
The test temperature ranged from 22 to 23 °C over the duration of the test. Thus, the test was performed at a temperature in the range of 20 to 25 °C, kept constant at ±1 °C as required by the guideline.
The pH values in all replicates were in the range of 3.4 to 3.5 at the end of the test.
The validity criterion as specified in above was met, because the determined log POW values were within ± 0.3 units from the mean for all replicates.

Any other information on results incl. tables

Remark:

According to the guideline, this test should be conducted with the non-ionised form of the test item. As the test item has no ionisable moieties, it is non-charged in the whole pH range. Therefore, the test could be conducted without using a pH buffer and the final pH determined in the test assays should have no influence on the determined log Pow value.

Concentrations in the two phases, mass-balance and log Pow determinations

Replicate	Phase	Determined concentration (mg/l)	Mass balance: total introduced (mg)*	Mass balance: Total determined (mg)**	Mass balance: recovery rate (%)***	Pow	log Pow	Mean (Stdev)
Ratio 1:2_A	1-octanol aqueous	207 2932	199	203	102	0.0705	-1.15	-1.15 (0.01)
Ratio 1:2_B	1-octanol aqueous	202 2848	199	197	99	0.0711	-1.15
Ratio 1:4_A	1-octanol aqueous	205 2823	238	230	97	0.0725	-1.14
Ratio 1:4_B	1-octanol aqueous	213 2947	238	240	101	0.0723	-1.14
Ratio 1:8_A	1-octanol aqueous	195 2881	265	259	98	0.0676	-1.17
Ratio 1:8_B	1-octanol aqueous	202 2894	265	260	98	0.0696	-1.16

*Test item concentration in the stock solution (2977 mg/l) times the solvent volume of the aqueous phase

** Sum of determined concentration times the solvent volume for each phase

*** Percentage of total determined / total introduced into the system

Applicant's summary and conclusion

Conclusions:

The flask method was applied for the determination of the log Pow of the test item Triethylene glycol dimethanesulfonate (CAS no. 80322-82-3).
The determined log Pow values were in the range of -1.17 to -1.14 for all three volume ratios and all replicates. The recovery rates of the mass balance calculations for each replicate ranged from 97 to 102%. The determined log Pow value of Triethylene glycol dimethanesulfonate (CAS no. 80322-82-3) is -1.15 with a standard deviation of ± 0.01 at 22 to 23 °C and pH between 3.4 and 3.5 .

Executive summary:

The log POW of the test item Triethylene glycol dimethanesulfonate (CAS no. 80322-82-3) was determined according to the OECD guideline 107.
Ultra-pure water, 1-octanol and the test item were equilibrated in test vessels by shaking, applying three different volume ratios of the two solvents. Subsequently, the test item concentrations were determined in both solvent phases.
The determined log Pow values were in the range of -1.17 to -1.14 for all three volume ratios and all replicates. The recovery rates of the mass balance calculations for each replicate ranged from 97 to 102%.
The determined log Pow value of Triethylene glycol dimethanesulfonate (CAS no. 80322-82-3) at 22 to 23 °C and pH between 3.4 and 3.5 is -1.15 with a standard deviation of ± 0.01.
The validity criterion was fulfilled.